2-(2-Chlorophenyl)-5-((4-methoxyphenyl)amino)oxazole-4-carbonitrile , CAS No.613651-61-9

CAS: 613651-61-9 Cat. No.: C955861 Peso molecular: 325.700

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3Cl)C#N
• IUPAC Name: 2-(2-chlorophenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
• InChIKey: RXBBQCAWCVEWFQ-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClN3O2/c1-22-12-8-6-11(7-9-12)20-17-15(10-19)21-16(23-17)13-4-2-3-5-14(13)18/h2-9,20H,1H3
• Peso molecular: 325.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Methoxyanilines 2,4,5-trisubstituted oxazoles Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary amines Oxacyclic compounds Azacyclic compounds Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Methoxyaniline - 2,4,5-trisubstituted 1,3-oxazole - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Secondary amine - Ether - Carbonitrile - Nitrile - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 325.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 325.062 Da
• Monoisotopic Mass: 325.062 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1